Vat brown 1

Base Information

• Chemical Name: Vat brown 1
• CAS No.: 2475-33-4
• Deprecated CAS: 37400-11-6,39456-84-3,241813-60-5,241813-60-5,39456-84-3
• Molecular Formula: C42H18N2O6
• Molecular Weight: 646.615
• European Community (EC) Number: 219-599-7,600-573-2,814-889-5,841-224-6,842-652-6
• UNII: 7B7O2R5Q9A
• DSSTox Substance ID: DTXSID7026283
• Wikidata: Q27268009
• Mol file: 2475-33-4.mol

Synonyms:Vat brown 1;2475-33-4;C.I. Vat Brown 1;Benzadone Brown BR;Amanthrene Brown BR;Indanthren Brown BR;Tyrian Brown I-BR;Mayvat Brown BR;Tinon Brown BR;Ahcovat Brown BR;Brown SK;C.I. Vat Brown 44;Ponsol Brown RBT;Cibanone Brown BR;Calcoloid Brown BR;Cibanone Brown FBR;Fenanthren Brown BR;Indanthren Brown GR;Mikethrene Brown BR;Mikethrene Brown GR;Nyanthrene Brown RB;Ostanthren Brown BR;Indanthren bronze BR;Chemithrene Brown BR;Helanthrene Brown GR;Indanthrene Brown BR;Nihonthrene Brown BR;Nihonthrene Brown GR;Ostanthrene Brown BR;Palanthrene Brown BR;Solanthrene Brown BR;Solanthrene Brown JR;Romantrene Brown FBR;Romantrene Brown FGR;Carbanthrene Brown BR;Sandothrene Brown NBR;Caledon Dark Brown 3R;Paradone Red Brown 2RD;Hned kypova 1 [Czech];Hned kypova 1;Hned ostanthrenova BR [Czech];Hned ostanthrenova BR;C.I. 70800;EINECS 219-599-7;BRN 0075057;UNII-7B7O2R5Q9A;7B7O2R5Q9A;C.I. 70802;Naphth(2',3':6,7)indolo(2,3-c)dinaphtho(2,3-a:2',3'-i)carbazole-5,10,15,17,22,24-hexone;16,23-Dihydronaphth(2',3':6,7)indolo(2,3-c)dinaphtho(2,3-a:2'3'-i)carbazole-5,10,15,17,22,24-hexone;17,30-diazaundecacyclo[27.15.0.02,18.03,16.06,15.08,13.019,28.021,26.031,44.032,41.034,39]tetratetraconta-1,3(16),4,6(15),8,10,12,18,21,23,25,28,31(44),32(41),34,36,38,42-octadecaene-7,14,20,27,33,40-hexone;4-24-00-02209 (Beilstein Handbook Reference);Naphth(2',3':6,7)indolo(2,3-c)dinaphtho(2,3-a:2',3'-i)carbazole-5,10,15,17,22,24-hexone, 16,23-dihydro-;Naphth[2',3':6,7]indolo[2,3-c]dinaphtho[2,3-a:2',3'-i]carbazole-5,10,15,17,22,24-hexone, 16,23-dihydro-;Dinaphtho(2,3-a:2',3'-i)naphth(2',3':6,7)indolo(2,3-c)carbazole-5,10,15,17,22,24-hexaone, 16,23-dihydro-;C42H18N2O6;16,23-Dihydronaphth[2',3':6,7]indolo[2,3-c]dinaphtho[2,3-a:2'3'-i]carbazole-5,10,15,17,22,24-hexone;C.I.Vat Brown 1;CI VAT BROWN 1;SCHEMBL3653018;DTXSID7026283;vat brown 1 (c.i. 70800);AKOS024429607;C42-H18-N2-O6;LS-2129;CI 70800;CI 70802;VAT BROWN 1 (CALCOLOID BROWN BR);H11044;W-109790;Q27268009;16,23-2Hnaphth[2',3':6,7]indolo[2,3-c]dinaphtho[2,3-a:2'3'-i]carbazole-5,10,15,17,22,24-hexone;16,23-DIHYDRONAPHTH(2',3':6,7)INDOLO(2,3-C)DINAPHTHO(2,3- A:2'3'-I)CARBAZOLE-5,10,15,17,22,24-HEXONE;C.I. Vat brown 1: 16,23-Dihydrodinaphtho [2,3-a:2',3'-i] naphth [2',3':6,7] indolo [2,3-c] carbazole- 5,10,15,17,22,24-hexone;DINAPHTHO(2,3-A:2',3'-I)NAPHTH(2',3':6,7)INDOLO(2,3- C)CARBAZOLE-5,10,15,17,22,24-HEXAONE, 16,23-DIHYDRO-;Dinaphtho[2,3-a:2',3'-i]naphth[2',3':6,7]indolo[2,3-c]carbazole-5,10,15,17,22,24-hexone, 16,23-dihydro-;NAPHTH(2',3':6,7)INDOLO(2,3-C)DINAPHTHO(2,3-A:2',3'- I)CARBAZOLE-5,10,15,17,22,24-HEXONE, 16,23-DIHYDRO-;Naphth[2',3':6,7]indolo[2, 3-c]dinaphtho[2,3-a:2',3'-i]carbazole-5,10,15,17 ,22,24-hexone, 16,23-dihydro-

Chemical Property of Vat brown 1

Chemical Property:

• Appearance/Colour: Fine, dark brown to black crystalline powder with a slight odor
• Refractive Index: 1.896
• Boiling Point: 675.58°C (rough estimate)
• PKA: 11.33±0.20(Predicted)
• PSA: 134.00000
• Density: 1.651 g/cm³
• LogP: 7.28180
• XLogP3: 7.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 646.11648630
• Heavy Atom Count: 50
• Complexity: 1460

Purity/Quality:

99.9% ^*data from raw suppliers

VAT BROWN 1 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)C5=C6C7=C(C8=C(C=C7)C(=O)C9=CC=CC=C9C8=O)NC6=C1C(=C5N4)C(=O)C2=CC=CC=C2C1=O

Technology Process of Vat brown 1

There total 4 articles about Vat brown 1 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

C42H22N2O6 → 16,23-dihydro-naphtho[2',3':6,7]indolo[2,3-c]dinaphtho[2,3-a;2',3'-i]carbazole-5,10,15,17,22,24-hexaone (2475-33-4)

Guidance literature:

With pyridine; aluminum (III) chloride; Heating; Large scale;

Reference yield:

1,4-bis-(1-anthraquinonylamino)anthraquinone (116-76-7) → 16,23-dihydro-naphtho[2',3':6,7]indolo[2,3-c]dinaphtho[2,3-a;2',3'-i]carbazole-5,10,15,17,22,24-hexaone (2475-33-4)

Guidance literature:

With pyridine; aluminium trichloride; at 125 - 130 ℃; Reinigung durch Behandeln des Reaktionsprodukts mit alkal. Natriumhypochlorit-Loesung;

Reference yield:

6-(9,10-dioxo-9,10-dihydro-[1]anthrylamino)-16H-dinaphtho[2,3-a;2',3'-i]carbazole-5,10,15,17-tetraone → 16,23-dihydro-naphtho[2',3':6,7]indolo[2,3-c]dinaphtho[2,3-a;2',3'-i]carbazole-5,10,15,17,22,24-hexaone (2475-33-4)

Guidance literature:

With titanium tetrachloride;

DOI:10.1039/jr9550003399

upstream raw materials:

1,4-bis-(1-anthraquinonylamino)anthraquinone

Refernces